2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

C34H39FN2O8 — CID 175872312

About 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (PubChem CID 175872312) has the molecular formula C34H39FN2O8 and a molecular weight of 622.69 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.

Molecular Properties

• Compound Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
• PubChem CID: 175872312
• Molecular Formula: C34H39FN2O8
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.27
• IUPAC Name: 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
• SMILES: CC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3c(-c4ccc(O[C@@H]5CCOC5)nc4)ccc(F)c32)cc1.NC(CO)(CO)CO
• InChI: InChI=1S/C30H28FNO5.C4H11NO3/c1-2-3-20(16-29(33)34)19-4-7-22(8-5-19)36-27-12-10-25-24(9-11-26(31)30(25)27)21-6-13-28(32-17-21)37-23-14-15-35-18-23;5-4(1-6,2-7)3-8/h4-9,11,13,17,20,23,27H,10,12,14-16,18H2,1H3,(H,33,34);6-8H,1-3,5H2/t20?,23-,27-;/m1./s1
• InChIKey: KKCWRMDXKNDPGR-YUWUPXCFSA-N
• XLogP: 3.36
• TPSA: 164.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

The IUPAC name of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid (CID 175872312) is 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid.

What is the SMILES notation for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

The canonical SMILES for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(O[C@@H]2CCc3c(-c4ccc(O[C@@H]5CCOC5)nc4)ccc(F)c32)cc1.NC(CO)(CO)CO.

What is the InChIKey of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

The InChIKey is KKCWRMDXKNDPGR-YUWUPXCFSA-N. The full InChI is InChI=1S/C30H28FNO5.C4H11NO3/c1-2-3-20(16-29(33)34)19-4-7-22(8-5-19)36-27-12-10-25-24(9-11-26(31)30(25)27)21-6-13-28(32-17-21)37-23-14-15-35-18-23;5-4(1-6,2-7)3-8/h4-9,11,13,17,20,23,27H,10,12,14-16,18H2,1H3,(H,33,34);6-8H,1-3,5H2/t20?,23-,27-;/m1./s1.

What are the key properties of 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid?

2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid has a molecular weight of 622.69 g/mol, XLogP of 3.36, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[4-[[(1R)-7-fluoro-4-[6-[(3R)-oxolan-3-yl]oxy-3-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 175872312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).